N-[(3-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 205440
• 分子式: C20H16ClN3O
• 平均质量: 349.81354
• 单一同位素质量: 349.09818983
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H16ClN3O/c1-12-19-16(15-7-2-3-8-17(15)24-19)10-18(23-12)20(25)22-11-13-5-4-6-14(21)9-13/h2-10,24H,11H2,1H3,(H,22,25)
• InChIKey: BJMZIQSZZMSHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164261350
• PubChem CID: 5575855

理论计算性质

• Acid pKa: 12.916178
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.793187
• LogD (pH = 7.4): 3.7932658
• Log P: 3.793268
• 摩尔折射率: 98.9273 cm^3
• 极化性: 40.07709 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds